5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide

C28H31F2N11O3 — CID 146467757

About 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide

5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide (PubChem CID 146467757) has the molecular formula C28H31F2N11O3 and a molecular weight of 607.63 g/mol. Its IUPAC name is 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide
• PubChem CID: 146467757
• Molecular Formula: C28H31F2N11O3
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.26
• IUPAC Name: 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide
• SMILES: Nc1nc2c(ncn2CCN2CCN(c3cc(C(=O)NCC4COCCN4)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C28H31F2N11O3/c29-19-13-20(30)21(12-18(19)27(42)33-14-17-15-43-11-3-32-17)39-7-4-38(5-8-39)6-9-40-16-34-23-25(40)36-28(31)41-26(23)35-24(37-41)22-2-1-10-44-22/h1-2,10,12-13,16-17,32H,3-9,11,14-15H2,(H2,31,36)(H,33,42)
• InChIKey: ZYGNREKREIAMNB-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 156.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide?

The IUPAC name of 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide (CID 146467757) is 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide.

What is the SMILES notation for 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide?

The canonical SMILES for 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide is Nc1nc2c(ncn2CCN2CCN(c3cc(C(=O)NCC4COCCN4)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide?

The InChIKey is ZYGNREKREIAMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N11O3/c29-19-13-20(30)21(12-18(19)27(42)33-14-17-15-43-11-3-32-17)39-7-4-38(5-8-39)6-9-40-16-34-23-25(40)36-28(31)41-26(23)35-24(37-41)22-2-1-10-44-22/h1-2,10,12-13,16-17,32H,3-9,11,14-15H2,(H2,31,36)(H,33,42).

What are the key properties of 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide?

5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide has a molecular weight of 607.63 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide is sourced from PubChem (CID 146467757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).